TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.248 | 2.834 eV |
| ▸ | S2 | — | 0.007 | 3.187 eV |
| ▸ | S3 | — | 0.081 | 3.749 eV |
| ▸ | S4 | — | 0.038 | 3.865 eV |
| ▸ | S5 | — | 0.021 | 3.909 eV |
| ▸ | S6 | — | 0.191 | 3.978 eV |
| ▸ | S7 | — | 0.109 | 4.128 eV |
| ▸ | S8 | — | 0.324 | 4.254 eV |
| ▸ | S9 | — | 0.033 | 4.383 eV |
| ▸ | S10 | — | 0.327 | 4.565 eV |
| ▸ | S11 | — | 0.189 | 4.596 eV |
| ▸ | S12 | — | 0.502 | 4.711 eV |
| ▸ | S13 | — | 0.090 | 4.856 eV |
| ▸ | S14 | — | 0.318 | 4.877 eV |
| ▸ | S15 | — | 0.006 | 4.968 eV |
| ▸ | S16 | — | 0.029 | 5.017 eV |
| ▸ | S17 | — | 0.569 | 5.032 eV |
| ▸ | S18 | — | 0.012 | 5.142 eV |
| ▸ | S19 | — | 0.027 | 5.197 eV |
| ▸ | S20 | — | 0.160 | 5.270 eV |
| ▸ | S21 | — | 0.000 | 5.364 eV |
| ▸ | S22 | — | 0.081 | 5.430 eV |
| ▸ | S23 | — | 0.005 | 5.490 eV |
| ▸ | S24 | — | 0.006 | 5.600 eV |
| ▸ | S25 | — | 0.031 | 5.659 eV |
| ▸ | S26 | — | 0.068 | 5.685 eV |
| ▸ | S27 | — | 0.322 | 5.702 eV |
| ▸ | S28 | — | 0.176 | 5.795 eV |
| ▸ | S29 | — | 0.047 | 5.875 eV |
| ▸ | S30 | — | 0.019 | 5.909 eV |
| ▸ | S31 | — | 0.069 | 5.949 eV |
| ▸ | S32 | — | 0.038 | 5.972 eV |
| ▸ | S33 | — | 0.154 | 6.012 eV |
| ▸ | S34 | — | 0.017 | 6.023 eV |
| ▸ | S35 | — | 0.307 | 6.093 eV |
| ▸ | S36 | — | 0.156 | 6.151 eV |
| ▸ | S37 | — | 0.521 | 6.212 eV |
| ▸ | S38 | — | 0.175 | 6.229 eV |
| ▸ | S39 | — | 0.084 | 6.267 eV |
| ▸ | S40 | — | 0.057 | 6.308 eV |
| ▸ | S41 | — | 0.485 | 6.319 eV |
| ▸ | S42 | — | 0.102 | 6.342 eV |
| ▸ | S43 | — | 0.042 | 6.364 eV |
| ▸ | S44 | — | 0.407 | 6.411 eV |
| ▸ | S45 | — | 0.780 | 6.457 eV |
| ▸ | S46 | — | 0.888 | 6.468 eV |
| ▸ | S47 | — | 0.067 | 6.478 eV |
| ▸ | S48 | — | 0.001 | 6.513 eV |
| ▸ | S49 | — | 0.039 | 6.527 eV |
| ▸ | S50 | — | 0.055 | 6.551 eV |
| ▸ | S51 | — | 0.311 | 6.588 eV |
| ▸ | S52 | — | 0.010 | 6.613 eV |
| ▸ | S53 | — | 0.025 | 6.659 eV |
| ▸ | S54 | — | 0.035 | 6.661 eV |
| ▸ | S55 | — | 0.030 | 6.704 eV |
| ▸ | S56 | — | 0.006 | 6.740 eV |
| ▸ | S57 | — | 0.011 | 6.749 eV |
| ▸ | S58 | — | 0.035 | 6.770 eV |
| ▸ | S59 | — | 0.011 | 6.787 eV |
| ▸ | S60 | — | 0.021 | 6.796 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39686.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:23:02
Added 2026-09-14 08:03:10
Legacy ID None
System
Full Name Anthra[2,1,9,8-stuva]benzo[op]naphtho[2,1,8,7-hijk]pentacene
Short Name CID5260537
PubChem CID 5260537
Formula C38H18
Mass 474.6 u
Point Group C1
Orientation xy
Aliases undecacyclo[19.15.1.1^{30,34}.0^{2,7}.0^{3,20}.0^{4,17}.0^{5,14}.0^{6,11}.0^{23,32}.0^{26,31}.0^{33,37}]octatriaconta-1(37),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(31),27,29,32,34(38),35-nonadecaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1918 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix